2-{4-[(benzylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}-N-phenylacetamide hydrochloride

• ChemBase ID: 36998
• Molecular Formular: C25H25ClN4O
• Molecular Mass: 432.9452
• Monoisotopic Mass: 432.17168912
• SMILES: n1(cc(c(n1)c1ccccc1)CNCc1ccccc1)CC(=O)Nc1ccccc1.Cl
• Canonical SMILES: O=C(Cn1nc(c(c1)CNCc1ccccc1)c1ccccc1)Nc1ccccc1.Cl
• InChI: InChI=1S/C25H24N4O.ClH/c30-24(27-23-14-8-3-9-15-23)19-29-18-22(17-26-16-20-10-4-1-5-11-20)25(28-29)21-12-6-2-7-13-21;/h1-15,18,26H,16-17,19H2,(H,27,30);1H
• InChIKey: ZVERVPXHNXPFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(benzylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}-N-phenylacetamide hydrochloride
• IUPAC Traditional name: 2-{4-[(benzylamino)methyl]-3-phenylpyrazol-1-yl}-N-phenylacetamide hydrochloride
• Synonyms: 2-{4-[(Benzylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}-N-phenylacetamide hydrochloride

Database IDs

• MDL Number: MFCD12028065
• PubChem SID: 161000305
• PubChem CID: 46736983

CALCULATED PROPERTIES

• Acid pKa: 13.274166
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5895042
• LogD (pH = 7.4): 3.058378
• Log P: 4.6292887
• Molar Refractivity: 131.9481 cm^3
• Polarizability: 47.44317 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false